In this study, the presented workflow can successfully simulate molecular docking between VOC aptamers and S-protein, which identifies the physical–chemical interactions. The workflow also functions ...

Molecular docking is central to rational drug design. Current docking techniques suffer, however, from limitations in protein flexibility and solvation models and by the use of simplified scoring ...

31 In the present study, we conducted molecular docking studies to assess the interaction of a series of such compounds with the S1 and S2 subunit of the SARS-CoV-2 spike protein. We found that ...

MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

Department of Chemistry and Molecular Biology, University of Gothenburg, Göteborg 405 30, Sweden ...

Department of Chemical and Biomolecular Engineering, The Johns Hopkins University, Baltimore, United States Program in Molecular Biophysics, The Johns Hopkins University ... We fit a sigmoidal curve ...

The authors report how a previously published method, ReplicaDock, can be used to improve predictions from AlphaFold-multimer (AFm) for protein docking studies. The level of improvement is modest for ...

State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen ...

Killer whales, as apex predators with long lifespans, are prone to accumulating high levels of persistent organic pollutants ...